(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide

C42H81N3O2 — CID 126843393

IUPAC(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(C)CNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)43-37-39(3)45-40(4)38-44-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40,45H,5-18,23-38H2,1-4H3,(H,43,46)(H,44,47)/b21-19-,22-20-
InChIKeyRTDBTWULPZLDIB-WRBBJXAJSA-N
MW660.13 g/mol
LogP11.66
Rot. Bonds36

About (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide

(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide (PubChem CID 126843393) has the molecular formula C42H81N3O2 and a molecular weight of 660.13 g/mol. Its IUPAC name is (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide
PubChem CID126843393
Molecular FormulaC42H81N3O2
Molecular Weight660.13 g/mol
Exact Mass659.63
IUPAC Name(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(C)CNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)43-37-39(3)45-40(4)38-44-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40,45H,5-18,23-38H2,1-4H3,(H,43,46)(H,44,47)/b21-19-,22-20-
InChIKeyRTDBTWULPZLDIB-WRBBJXAJSA-N
XLogP11.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.13
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide (CID 126843393) is (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)NC(C)CNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide?
The InChIKey is RTDBTWULPZLDIB-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H81N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)43-37-39(3)45-40(4)38-44-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,39-40,45H,5-18,23-38H2,1-4H3,(H,43,46)(H,44,47)/b21-19-,22-20-.
What are the key properties of (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide?
(Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide has a molecular weight of 660.13 g/mol, XLogP of 11.66, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-ylamino]propyl]octadec-9-enamide is sourced from PubChem (CID 126843393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).